Gershom's library 179 articles Export

	Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets [My Copy] The Journal of Chemical Physics, Vol. 131, No. 19. (2009), 194105. by J. Grant Hill, Kirk A. Peterson, Gerald Knizia, Hans J. Werner posted to thermochemistry extrapolation explicitly-correlated-methods basis-sets by Gershom on 2009-11-27 17:35:07 as
	Long-range corrected double-hybrid density functionals [My Copy] The Journal of Chemical Physics, Vol. 131, No. 17. (2009), 174105. by Jeng Da Chai, Martin H. Gordon posted to long-range double-hybrids by Gershom on 2009-11-06 08:53:07 as
	Bonding Elucidation of the Three Common Acids H2SO4, HNO3, and HClO4 [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Apostolos Kalemos, Aristides Mavridis posted to they_should_have_read_their_ref_19 pseudohypervalence by Gershom on 2009-10-22 12:35:25 as along with 1 person zfekete
	Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Frank Neese, Tobias Schwabe, Simone Kossmann, Birgitta Schirmer, Stefan Grimme posted to scs-mp2 oo-mp2 by Gershom on 2009-10-13 13:40:53 as
	Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Cristina Puzzarini posted to geometrical_parameters convergence basis-sets by Gershom on 2009-10-03 08:36:11 as along with 1 person francescamocci
	Ab Initio Thermochemistry with High-Level Isodesmic Corrections: Validation of the ATOMIC Protocol for a Large Set of Compounds with First-Row Atoms (H, C, N, O, F)† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Dirk Bakowies posted to thermochemistry by Gershom on 2009-10-03 08:33:52 as
	Theoretical Determination of the Dissociation Energy of Molecular Hydrogen [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Konrad Piszczatowski, Grzegorz Łach, Michal Przybytek, Jacek Komasa, Krzysztof Pachucki, Bogumil Jeziorski posted to hydrogen_molecule benchmark by Gershom on 2009-10-02 11:12:34 as
	Do Quantum Mechanical Energies Calculated for Small Models of Protein-Active Sites Converge?† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 43. (29 October 2009), pp. 11793-11800. by LiHong Hu, Jenny Eliasson, Jimmy Heimdal, Ulf Ryde posted to proteins model_compounds enzymes by Gershom on 2009-09-30 08:51:46 as along with 1 person francescamocci
	Dispersion-corrected M[o-slash]ller--Plesset second-order perturbation theory [My Copy] The Journal of Chemical Physics, Vol. 131, No. 9. (2009), 094106. by Alexandre Tkatchenko, DiStasio Jr, Martin H. Gordon, Matthias Scheffler posted to weak-interactions mp2 empirical-dispersion-correction dispersion by Gershom on 2009-09-27 09:50:54 as
	Model core potentials for studies of scalar-relativistic effects and spin-orbit coupling at Douglas--Kroll level. I. Theory and applications to Pb and Bi [My Copy] The Journal of Chemical Physics, Vol. 131, No. 12. (2009), 124109. by Tao Zeng, Dmitri G. Fedorov, Mariusz Klobukowski posted to spin-orbit-coupling relativistic_effects recp by Gershom on 2009-09-27 09:36:49 as
	Combined Jahn−Teller and Pseudo-Jahn−Teller Effect in the CO3 Molecule: A Seven-State Six-Mode Problem [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Yang Liu, Isaac B. Bersuker, Wenli Zou, James E. Boggs posted to thermochemistry jahn_teller_effect by Gershom on 2009-09-26 06:33:27 as
	Heats of Formation of the H1,2OmSn (m, n = 0−3) Molecules from Electronic Structure Calculations [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Daniel J. Grant, David A. Dixon, Joseph S. Francisco, David Feller, Kirk A. Peterson posted to thermochemistry sulfur_compounds sulfur atmospheric by Gershom on 2009-09-26 06:31:11 as
	Performance of the correlation-consistent composite approach for sulfur species [My Copy] Journal of Sulfur Chemistry, Vol. 29, No. 3. (2008), pp. 353-365. by T. Gavin Williams, Angela K. Wilson posted to thermochemistry sulfur by Gershom on 2009-09-21 11:15:55 as
	Thermochemistry of 35 selected sulfur compounds, a comparison between experiment and theory [My Copy] Journal of Sulfur Chemistry, Vol. 29, No. 3. (2008), pp. 327-352. by Pablo A. Denis posted to thermochemistry sulfur_compounds by Gershom on 2009-09-18 13:52:20 as
	Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 36. (10 September 2009), pp. 9861-9873. by David C. Graham, Ambili S. Menon, Lars Goerigk, Stefan Grimme, Leo Radom posted to weak-interactions thermochemistry double-hybrids by Gershom on 2009-09-18 10:08:33 as
	A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Si[sub n] (n = 3,15) as a test case [My Copy] The Journal of Chemical Physics, Vol. 131, No. 11. (2009), 114105. by Rémi Marchal, Philippe Carbonnière, Claude Pouchan posted to silicon global_search clusters by Gershom on 2009-09-17 16:51:53 as
	Photodissociation Imaging of Diatomic Sulfur (S2)† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Pim W. J. M. Frederix, Chung-Hsin Yang, Gerrit C. Groenenboom, et al.David H. Parker, Koutayba Alnama, Colin M. Western, Andrew J. Orr-Ewing posted to thermochemistry sulfur spectroscopic_data by Gershom on 2009-09-16 08:37:29 as
	The scientific impact of nations [My Copy] Nature, Vol. 430, No. 6997. (14 July 2004), pp. 311-316. by David A. King posted to scientiometry science-policy israel by Gershom on 2009-09-10 16:09:59 as along with 5 people nhoussos alhoori cmmorel dullhunk karipuf
	Evaluation of the Spin−Orbit Interaction within the Graphically Contracted Function Method† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Scott R. Brozell, Ron Shepard posted to spin-orbit-coupling by Gershom on 2009-09-09 08:55:43 as
	A new all-round density functional based on spin states and S[sub N]2 barriers [My Copy] The Journal of Chemical Physics, Vol. 131, No. 9. (2009), 094103. by Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt posted to pbe functional dft barrier-heights by Gershom on 2009-09-03 19:53:44 as
	When Do Interacting Atoms Form a Chemical Bond? Spectroscopic Measurements and Theoretical Analyses of Dideuteriophenanthrene [My Copy] Angewandte Chemie International Edition, Vol. 48, No. 14. (23 March 2009), pp. 2592-2595. by Stefan Grimme, Christian Mück-Lichtenfeld, Gerhard Erker, et al.Gerald Kehr, Huadong Wang, Helmut Beckers, Helge Willner posted to h-h-interactions bonding aim by Gershom on 2009-09-02 08:12:47 as
	A Bond Path: A Universal Indicator of Bonded Interactions [My Copy] The Journal of Physical Chemistry A, Vol. 102, No. 37. (1 September 1998), pp. 7314-7323. by R. F. W. Bader posted to bonding aim by Gershom on 2009-09-02 08:11:12 as
	Bond Paths Are Not Chemical Bonds [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Richard F. W. Bader posted to weak-interactions h-h-interactions bonding aim by Gershom on 2009-09-02 08:05:38 as
	Thermal Decomposition of NH2OH and Subsequent Reactions: Ab Initio Transition State Theory and Reflected Shock Tube Experiments [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by S. J. Klippenstein, L. B. Harding, B. Ruscic, et al.R. Sivaramakrishnan, N. K. Srinivasan, M. C. Su, J. V. Michael posted to thermochemistry nox kinetics atct by Gershom on 2009-09-02 07:30:29 as
	The Lennard-Jones Function: A Quantitative Description of the Spatial Correlation of Electrons As Determined by the Exclusion Principle [My Copy] The Journal of Physical Chemistry A, Vol. 102, No. 19. (1 May 1998), pp. 3407-3414. by Ronald J. Gillespie, David Bayles, James Platts, George L. Heard, R. F. W. Bader posted to correlation chemical-meaning-of-correlation by Gershom on 2009-09-01 07:46:55 as
	Zur Theorie und Systematik der Molekularkräfte [My Copy] Zeitschrift für Physik A Hadrons and Nuclei, Vol. 63, No. 3. (1 March 1930), pp. 245-279. by F. London posted to long-range historical-papers dispersion by Gershom on 2009-08-29 09:23:54 as
	Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections [My Copy] The Journal of Physical Chemistry A, Vol. 112, No. 43. (30 October 2008), pp. 10968-10976. by Iain D. Mackie, Gino A. Dilabio posted to empirical-dispersion-correction dispersion by Gershom on 2009-08-29 05:41:35 as
	Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers [My Copy] Chemical Physics Letters, Vol. 455, No. 4-6. (10 April 2008), pp. 348-353. by Gino A. Dilabio posted to empirical-dispersion-correction dispersion by Gershom on 2009-08-29 05:40:53 as
	Red-Shifted Hydrogen Bonds and Blue-Shifted van der Waals Contact in the Standard Watson−Crick Adenine−Thymine Base Pair [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Pan-Pan Zhou, Wen-Yuan Qiu posted to weak-interactions redshift dispersion blueshift by Gershom on 2009-08-29 05:37:35 as
	Application of Dispersion-Corrected Density Functional Theory [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 38. (24 September 2009), pp. 10321-10326. by Sten O. Nilsson Lill posted to empirical-dispersion-correction dispersion dft by Gershom on 2009-08-29 05:36:29 as along with 2 people mipa81 jeroenvandermynsbrugge
	Is the size of an atom determined by its ionization energy? [My Copy] Chemical Physics Letters (19 August 2009) by Hugo J. Bohórquez, Russell J. Boyd posted to atomic-radii by Gershom on 2009-08-28 14:37:43 as
	The Contributions of Through-Bond Interactions to the Singlet−Triplet Energy Difference in 1,3-Dehydrobenzene [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Haiyan Wei, David A. Hrovat, Yirong Mo, Roald Hoffmann, Weston T. Borden posted to thermochemistry m-benzyne by Gershom on 2009-08-28 11:57:20 as
	Conformational equilibrium in glycine: Focal-point analysis and ab initio limit [My Copy] Chemical Physics Letters (19 August 2009) by Roman M. Balabin posted to glycine conformational-energies by Gershom on 2009-08-25 18:11:18 as
	The Inflation of Impact Factors of Scientific Journals [My Copy] ChemPhysChem, Vol. 9999, No. 9999. (2009), NA. by Wolfgang g posted to scientiometry impact-factor bibliometry by Gershom on 2009-08-25 16:42:45 as
	Conformational Study of Taurine in the Gas Phase† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Vanessa Cortijo, M. Eugenia Sanz, Juan C. López, José L. Alonso posted to intramolecular-hydrogen-bonds conformational-energies by Gershom on 2009-08-21 15:33:27 as along with 1 person qshao
	Identifying the Molecular Origin of Global Warming† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Partha P. Bera, Joseph S. Francisco, Timothy J. Lee posted to tjl halogen halocarbons agw by Gershom on 2009-08-21 13:57:16 as along with 1 person qshao
	Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Xiao He, Laszlo Fusti-Molnar, Kenneth M. Merz posted to thermochemistry proton-affinity basicity by Gershom on 2009-08-21 09:12:58 as
	Assessment of the CCSD and CCSD(T) Coupled-Cluster Methods in Calculating Heats of Formation for Zn Complexes [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Michael N. Weaver, Yue Yang, Kenneth M. Merz posted to zinc-complexes thermochemistry dft ab-initio by Gershom on 2009-08-20 08:24:38 as
	Microsolvation of Thiosulfuric Acid and Its Tautomeric Anions [HSSO3]− and [SSO2(OH)]− Studied by B3LYP-PCM and G3X(MP2) Calculations [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Ralf Steudel, Yana Steudel posted to microsolvation dft by Gershom on 2009-08-18 14:30:21 as
	Further analysis and comparative study of intermolecular interactions using dimers from the S22 database [My Copy] The Journal of Chemical Physics, Vol. 131, No. 6. (2009), 065102. by Laszlo F. Molnar, Xiao He, Bing Wang, Jr posted to weak-interactions s22-set dft by Gershom on 2009-08-13 21:43:39 as
	Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Kenneth G. Dyall posted to relativistic basis-sets by Gershom on 2009-08-12 20:16:57 as
	On the T-shaped structures of the benzene dimer [My Copy] Chemical Physics Letters, Vol. 437, No. 4-6. (02 April 2007), pp. 277-283. by Distasio Jr, Gert von Helden, Ryan P. Steele, Martin Head-Gordon posted to weak-interactions benzene-dimer by Gershom on 2009-08-12 17:38:14 as
	CH Stretching Vibrational Shift of Benzene Dimer: Consistency of Experiment and Calculation [My Copy] ChemPhysChem, Vol. 8, No. 14. (08 October 2007), pp. 2107-2111. by Weizhou Wang, Michal Pitoňák, Pavel Hobza posted to weak-interactions redshift benzene-dimer by Gershom on 2009-08-12 17:26:45 as
	Ab initio analysis of the vibrational spectra of conformers of some branched alkanes [My Copy] Journal of Molecular Structure, Vol. 550-551, No. 1-3. (5 September 2000), pp. 67-91. by N. Mirkin posted to alkanes neopentane vibrational-frequencies by Gershom on 2009-07-31 15:38:08 as
	Potential energy functions: From consistent force fields to spectroscopically determined polarizable force fields [My Copy] Biopolymers, Vol. 68, No. 3. (2003), pp. 383-394. by Kim Palmo, Berit Mannfors, Noemi G. Mirkin, Samuel Krimm posted to alkanes molecular-mechanics by Gershom on 2009-07-31 15:32:27 as
	Calculation of rotational partition functions by an efficient Monte Carlo importance sampling technique [My Copy] Journal of Computational Chemistry, Vol. 26, No. 15. (2005), pp. 1579-1591. by M. Tafipolsky, R. Schmid posted to internal-rotation monte-carlo partition-function by Gershom on 2009-07-31 14:52:01 as
	Configurations of Equivalent Electrons† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Peter R. Taylor posted to degenerate-states group-theory by Gershom on 2009-07-31 11:10:43 as
	Accurate Theoretical Chemistry with Coupled Pair Models [My Copy] Accounts of Chemical Research, Vol. 42, No. 5. (19 May 2009), pp. 641-648. by Frank Neese, Andreas Hansen, Frank Wennmohs, Stefan Grimme posted to ab-initio cepa by Gershom on 2009-07-21 18:03:25 as along with 1 person Fortran
	Functional form of the generalized gradient approximation for exchange: The PBE alpha functional [My Copy] Physical Review B (Condensed Matter and Materials Physics), Vol. 75, No. 19. (2007), 195108. by Georg K. H. Madsen posted to dft pbe by Gershom on 2009-07-17 18:30:54 as
	Variable Lieb--Oxford bound satisfaction in a generalized gradient exchange-correlation functional [My Copy] The Journal of Chemical Physics, Vol. 130, No. 24. (2009), 244103. by A. Vela, V. Medel, S. B. Trickey posted to dft dft-issues lieb-oxford-bound pbe by Gershom on 2009-07-17 06:50:09 as

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thermochemistry	43
dft	32
dispersion	17
weak-interactions	16
transition-metal	14
ab-initio	13
conformational-energies	8
anharmonic	8
experimental	7
functional	6
basis-sets	6
alkanes	6
empirical-dispersion-correction	6
water	6
aim	4
water-dimer	4
molecular-mechanics	4
bonding	4
spectroscopic	4
redshift	4
butane	3
ccca	3
pseudohypervalence	3
ozone	3
correlation	3
pbe	3
benzene	3
explicitly-correlated-methods	3
benzene-dimer	3
microsolvation	3
sulfur	3
dft-issues	3
double-hybrids	3
water-clusters	3
long-range	3
coupled-cluster	3
hybrids	2
vibrational-frequencies	2
cepa	2
silicon	2
proton-affinity	2
pentane	2
diffuse-functions	2
double	2
atct	2
zinc-complexes	2
hexane	2
correction	2
n-alkanes	2
sulfur_compounds	2
benchmark	2
basis-set	2
spin-orbit-coupling	2
thermodynamic-functions	2
hcno	2
functionals	2
halogen	2
conformer-enumeration	2
b98	2
h-h-interactions	2
chemistry	2
hyperpolarizability	2
extrapolation	2
agw	2
solvation	2
sybyl	2
scientiometry	2
hirshfeld-charges	2
hindered	1
am1	1
catenanes	1
isodesmic	1
hypervalence	1
recp	1
geometrical_parameters	1
scaling-factors	1
sf6	1
group-theory	1
dimer	1
benzene-argon	1
ashkenazi	1
hypohomodesmotic	1
spin-contamination	1
isomers	1
colle-salvetti	1
lyp	1
ns-era	1
barrier-heights	1
g4	1
be2	1
van-der-waals-radii	1
israel	1
blueshift	1
electron-affinities	1
rm1	1
symmetry-breaking	1
halgren	1
internal-rotation	1
neopentane	1
n-pentane	1
n-butane	1
impact-factor	1
beryllium-monoxide	1
tzvpp	1
clusters	1
oo-mp2	1
global_search	1
complexes	1
bosons	1
polarizability	1
fermions	1
arxivorg	1
enzymes	1
jews	1
johnson-becke	1
eom-cc	1
active-thermochemical-tables	1
amino-acids	1
h2o-dimer	1
proton-solvation	1
stanton	1
atomic-radii	1
relativistic	1
form	1
monte-carlo	1
devin	1
tzvp	1
octane	1
boy	1
lieb-oxford-bound	1
glycine	1
m-benzyne	1
polyoxometalates	1
integral-approximation	1
cho-interactions	1
m08	1
fourth-rung	1
butene	1
model_compounds	1
intramolecular-hydrogen-bonds	1
science-policy	1
density	1
coal-liquefaction	1
homodesmotic	1
becke-handy	1
zpve	1
gga	1
continuum	1
pd-clusters	1
short-rangelong-range	1
historical-papers	1
genius	1
hydrogen_molecule	1
spin	1
bnb	1
quasilinear	1
models	1
no3	1
infrared-spectroscopy	1
rotor	1
equilibrium-geometry	1
m06	1
beryllium-dimer	1
halides	1
ccsdt	1
nmr	1
hf-limit	1
atmospheric	1
fictitious-hydrogen-atoms	1
anthracene-dimer	1
citeulike-tests	1
halocarbons	1
s22-set	1
w4	1
proteins	1
testing	1
jacobs-ladder	1
zero-point-vibrational-energy	1
relativistic_effects	1
ammonium	1
molecule-without-a-structure	1
n-hexane	1
boron-clusters	1
non-bonded	1
history	1
recife-model-1	1
germany	1
separation	1
heptane	1
uncertainties	1
version	1
ch3nh2	1
the	1
diacetylene-dimer	1
review	1
honorary-d-elements	1
partition-function	1
scs-mp2	1
jahn_teller_effect	1
tjl	1
nitric-acid	1
resonance	1
b97-d	1
fundamentals-of-quantum-chemistry	1
kronik	1
large-basis-sets	1
europeans	1
weak-hydrogen-bonds	1
strong-bonds	1
c-h	1
citeulike	1
mideasterners	1
b2gp-plyp	1
mp2	1
lehmer-mean	1
surfaces	1
cluster	1
chemical-meaning-of-correlation	1
halogen-bonding	1
geminal	1
degenerate-states	1
kinetics	1
pbeccsd	1
chalcogens	1
convergence	1
bibliometry	1
coupled	1
overlap	1
semiempirical	1
genetic	1
handy	1
multireference	1
boron-nitrogen-clusters	1
perdew-schmidt	1
basicity	1
c4-hydrocarbons	1
persecution	1
chno	1
17o	1
redox-potentials	1
they_should_have_read_their_ref_19	1
b97x	1
fermi	1
spectroscopic_data	1
hypol	1
dbh2408	1
beo	1
meta-gga	1
nox	1
hno3	1
fifth-rung	1

Gershom's library 179 articles Export

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